2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide

C29H38F2N6O4 — CID 164629002

IUPAC2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc(OCCCCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO
InChIInChI=1S/C29H38F2N6O4/c30-24-7-10-26(27(31)18-24)29(39,20-37-22-32-21-33-37)19-36-14-12-35(13-15-36)11-3-1-2-4-16-41-25-8-5-23(6-9-25)17-28(38)34-40/h5-10,18,21-22,39-40H,1-4,11-17,19-20H2,(H,34,38)
InChIKeyKGLMFVUCUXHHLH-UHFFFAOYSA-N
MW572.66 g/mol
LogP2.75
Rot. Bonds15

About 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide

2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide (PubChem CID 164629002) has the molecular formula C29H38F2N6O4 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide
PubChem CID164629002
Molecular FormulaC29H38F2N6O4
Molecular Weight572.66 g/mol
Exact Mass572.29
IUPAC Name2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide
SMILESO=C(Cc1ccc(OCCCCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO
InChIInChI=1S/C29H38F2N6O4/c30-24-7-10-26(27(31)18-24)29(39,20-37-22-32-21-33-37)19-36-14-12-35(13-15-36)11-3-1-2-4-16-41-25-8-5-23(6-9-25)17-28(38)34-40/h5-10,18,21-22,39-40H,1-4,11-17,19-20H2,(H,34,38)
InChIKeyKGLMFVUCUXHHLH-UHFFFAOYSA-N
XLogP2.75
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide (CID 164629002) is 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide is O=C(Cc1ccc(OCCCCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)NO.
What is the InChIKey of 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide?
The InChIKey is KGLMFVUCUXHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O4/c30-24-7-10-26(27(31)18-24)29(39,20-37-22-32-21-33-37)19-36-14-12-35(13-15-36)11-3-1-2-4-16-41-25-8-5-23(6-9-25)17-28(38)34-40/h5-10,18,21-22,39-40H,1-4,11-17,19-20H2,(H,34,38).
What are the key properties of 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide?
2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide has a molecular weight of 572.66 g/mol, XLogP of 2.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]hexoxy]phenyl]-N-hydroxyacetamide is sourced from PubChem (CID 164629002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).